6-methylhept-5-en-2-one

C8H14O — CID 9862

IUPAC6-methylhept-5-en-2-one
SMILESCC(=O)CCC=C(C)C
InChIInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChIKeyUHEPJGULSIKKTP-UHFFFAOYSA-N
MW126.20 g/mol
LogP2.32
Rot. Bonds3

About 6-methylhept-5-en-2-one

6-methylhept-5-en-2-one (PubChem CID 9862) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 6-methylhept-5-en-2-one.

Molecular Properties

Compound Name6-methylhept-5-en-2-one
PubChem CID9862
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name6-methylhept-5-en-2-one
SMILESCC(=O)CCC=C(C)C
InChIInChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChIKeyUHEPJGULSIKKTP-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-methylhept-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylhept-5-en-2-one?
The IUPAC name of 6-methylhept-5-en-2-one (CID 9862) is 6-methylhept-5-en-2-one.
What is the SMILES notation for 6-methylhept-5-en-2-one?
The canonical SMILES for 6-methylhept-5-en-2-one is CC(=O)CCC=C(C)C.
What is the InChIKey of 6-methylhept-5-en-2-one?
The InChIKey is UHEPJGULSIKKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3.
What are the key properties of 6-methylhept-5-en-2-one?
6-methylhept-5-en-2-one has a molecular weight of 126.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-5-en-2-one is sourced from PubChem (CID 9862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).